4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid;4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide

C56H46Cl2N4O5 — CID 160694282

IUPAC4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid;4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide
SMILESCc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1ccc(C(=O)NCc2ccccn2)cc1.Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C31H26ClN3O2.C25H20ClNO3/c1-22-10-16-29(28-19-25(32)13-17-30(28)37-21-23-7-3-2-4-8-23)35(22)27-14-11-24(12-15-27)31(36)34-20-26-9-5-6-18-33-26;1-17-7-13-23(27(17)21-11-8-19(9-12-21)25(28)29)22-15-20(26)10-14-24(22)30-16-18-5-3-2-4-6-18/h2-19H,20-21H2,1H3,(H,34,36);2-15H,16H2,1H3,(H,28,29)
InChIKeyRPULZQXNMDSAIX-UHFFFAOYSA-N
MW925.91 g/mol
LogP13.39
Rot. Bonds14

About 4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid;4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide

4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid;4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 160694282) has the molecular formula C56H46Cl2N4O5 and a molecular weight of 925.91 g/mol. Its IUPAC name is 4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid;4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid;4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide
PubChem CID160694282
Molecular FormulaC56H46Cl2N4O5
Molecular Weight925.91 g/mol
Exact Mass924.28
IUPAC Name4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid;4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide
SMILESCc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1ccc(C(=O)NCc2ccccn2)cc1.Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C31H26ClN3O2.C25H20ClNO3/c1-22-10-16-29(28-19-25(32)13-17-30(28)37-21-23-7-3-2-4-8-23)35(22)27-14-11-24(12-15-27)31(36)34-20-26-9-5-6-18-33-26;1-17-7-13-23(27(17)21-11-8-19(9-12-21)25(28)29)22-15-20(26)10-14-24(22)30-16-18-5-3-2-4-6-18/h2-19H,20-21H2,1H3,(H,34,36);2-15H,16H2,1H3,(H,28,29)
InChIKeyRPULZQXNMDSAIX-UHFFFAOYSA-N
XLogP13.39
TPSA107.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.91
LogP ≤ 513.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

4-[2-(5-chloro-2-phenoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid
CID 91584165
ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylate
CID 58854443
ethyl 5-(2,4-dichlorophenyl)-1-[4-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrazole-3-carboxylate
CID 46084884
N-[4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]phenyl]sulfonylcyclohexa-1,3,4,5-tetraene-1-carboxamide
CID 142835371
4-[(4-benzylpiperazin-1-yl)methyl]-N-(pyridin-2-ylmethyl)benzamide
CID 46055500
3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]benzamide;3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-[(1R)-1-phenylethyl]benzamide
CID 161498426
4-N-(3-chloro-4-methoxyphenyl)-1-N-(pyridin-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109047587
3-amino-5-[2-[5-chloro-2-[(2,6-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid
CID 10322418
N-benzyl-4-[5-[2,4-bis(phenylmethoxy)phenyl]pyrazol-1-yl]benzamide
CID 11613862
methyl 4-(pyridin-2-ylmethylcarbamoyl)benzoate
CID 9414602
3-chloro-4-propan-2-yloxy-N-(pyridin-2-ylmethyl)benzamide
CID 110762427
4-(2-ethylimidazo[4,5-b]pyridin-3-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 20916068

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid;4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid;4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide (CID 160694282) is 4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid;4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid;4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid;4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide is Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1ccc(C(=O)NCc2ccccn2)cc1.Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid;4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is RPULZQXNMDSAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClN3O2.C25H20ClNO3/c1-22-10-16-29(28-19-25(32)13-17-30(28)37-21-23-7-3-2-4-8-23)35(22)27-14-11-24(12-15-27)31(36)34-20-26-9-5-6-18-33-26;1-17-7-13-23(27(17)21-11-8-19(9-12-21)25(28)29)22-15-20(26)10-14-24(22)30-16-18-5-3-2-4-6-18/h2-19H,20-21H2,1H3,(H,34,36);2-15H,16H2,1H3,(H,28,29).
What are the key properties of 4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid;4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide?
4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid;4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 925.91 g/mol, XLogP of 13.39, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid;4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 160694282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).